MassBank Record: MSBNK-BAFG-CSL2311108063
ACCESSION: MSBNK-BAFG-CSL2311108063
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Valsartan
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C24H29N5O3
CH$EXACT_MASS: 435.227
CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O
CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
CH$LINK: CAS
137862-53-4
CH$LINK: INCHIKEY
ACWBQPMHZXGDFX-QFIPXVFZSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.443 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 436.2343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4l-0390000000-a24d7b93bed5c3e4e8df
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
153.0698 19.7 43
165.0695 5.1 11
167.0748 6.1 13
178.0772 35 78
179.0834 12.5 27
180.0808 109.9 245
190.0654 97.3 217
191.0724 13.9 31
192.0786 69.8 155
193.0878 7.1 15
194.0962 32.8 73
205.0768 12.6 28
206.0841 63.9 142
207.092 447.8 999
208.0753 37.6 83
209.1075 18.8 41
235.0965 199 443
291.1496 153.5 342
306.1714 13.8 30
//